Crystallography Open Database

Information card for entry 4508390

Preview

Coordinates	4508390.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H11 N3 O6
Calculated formula	C10 H11 N3 O6
SMILES	O=C1NC(=O)NC([O-])=C1.O.O.O(C)c1cc[nH+]cc1
Title of publication	On the application of the organic barbiturates as NLO materials
Authors of publication	Ivanova, Bojidarka; Spiteller, Michael
Journal of publication	Crystal Growth and Design
Year of publication	2010
Journal volume	10
Pages of publication	2470 - 2474
a	6.743 ± 0.002 Å
b	9.36 ± 0.003 Å
c	10.654 ± 0.003 Å
α	85.739 ± 0.01°
β	71.753 ± 0.01°
γ	80.117 ± 0.01°
Cell volume	629 ± 0.3 Å³
Cell temperature	300 ± 2 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0891
Residual factor for significantly intense reflections	0.0543
Weighted residual factors for significantly intense reflections	0.1637
Weighted residual factors for all reflections included in the refinement	0.2047
Goodness-of-fit parameter for all reflections included in the refinement	0.797
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179619 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83.	4508390.cif
91917	2013-12-19	cif/4/50/83/ Fixing bibliographies for CIFs 4508383-4508391: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing.	4508390.cif
91388	2013-12-13	cif/ Adding structures of 4508390 via cif-deposit CGI script.	4508390.cif